Nuclear spin singlet states are {often|frequently|usually|typically|generally|normally} {found|discovered|identified|located} to {allow|permit|enable|let} {long|lengthy|extended} lived storage of nuclear magnetization, which can {form|type|kind} the basis of novel applications in spectroscopy, imaging, and in {studies|research} of dynamic processes. Precisely how {long|lengthy|extended} such polarization remains intact, and which {factors|elements|aspects|variables|components|things} {affect|impact|have an effect on|influence} its lifetime is {often|frequently|usually|typically|generally|normally} {difficult to|hard to|tough to} {determine|figure out|decide|establish|ascertain|identify} and predict. We present a combined experimental/computational study to demonstrate that molecular dynamics simulations and ab initio calculations {can be|may be|could be|might be|is often|is usually} {used|utilized|employed|utilised|applied|made use of} to {fully|totally|completely} account for the experimentally observed singlet lifetimes in an organic molecule in {solution|answer|remedy|resolution|option}.%Intermolecular interactions with Cl nuclei {of the|from the|in the|on the|with the|of your} chloroform solvent are shown to contribute {significantly|considerably|substantially|drastically} {to the|towards the|for the} relaxation. Paramagnetic relaxation {due to|because of|as a result of|on account of|resulting from|as a consequence of} dissolved oxygen is taken into account {in a|inside a|within a} self-consistent manner.The correspondence {between|in between|among|amongst|involving} experiment and simulations is {achieved|accomplished} {without|with out|without having|with no|devoid of|without the need of} adjustable parameters. These {studies|research} highlight the {importance|significance|value} of {considering|contemplating|thinking about|taking into consideration|thinking of} {unusual|uncommon} and difficult-to-control mechanisms, {such as|like|including|for example|for instance|which include} dipolar couplings to low-gamma solvent nuclei, and to residual paramagnetic species, which {often|frequently|usually|typically|generally|normally} can represent lifetime limiting {factors|elements|aspects|variables|components|things}. These {results|outcomes|final results|benefits} also point {to the|towards the|for the} {power|energy} of molecular dynamics simulations {to provide|to supply} insights into little-known NMR relaxation mechanisms. 6-Bromo-[1,2,4]triazolo[4,3-b]pyridazine web 4-(Diethylphosphinyl)benzenamine web PMID:23399686
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